(6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

C25H25ClFN3O5 — CID 169245935

IUPAC(6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESCc1cc2c(c(OCC3(F)CC3)c1Cl)C(=O)N1C[C@@H](Oc3cc4c(cn3)CCC(=O)N4)C[C@@H]1CO2
InChIInChI=1S/C25H25ClFN3O5/c1-13-6-18-21(23(22(13)26)34-12-25(27)4-5-25)24(32)30-10-16(7-15(30)11-33-18)35-20-8-17-14(9-28-20)2-3-19(31)29-17/h6,8-9,15-16H,2-5,7,10-12H2,1H3,(H,29,31)/t15-,16+/m1/s1
InChIKeyIDGVPIIQZIQTBL-CVEARBPZSA-N
MW501.94 g/mol
LogP3.86
Rot. Bonds5

About (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

(6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (PubChem CID 169245935) has the molecular formula C25H25ClFN3O5 and a molecular weight of 501.94 g/mol. Its IUPAC name is (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.

Molecular Properties

Compound Name(6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
PubChem CID169245935
Molecular FormulaC25H25ClFN3O5
Molecular Weight501.94 g/mol
Exact Mass501.15
IUPAC Name(6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESCc1cc2c(c(OCC3(F)CC3)c1Cl)C(=O)N1C[C@@H](Oc3cc4c(cn3)CCC(=O)N4)C[C@@H]1CO2
InChIInChI=1S/C25H25ClFN3O5/c1-13-6-18-21(23(22(13)26)34-12-25(27)4-5-25)24(32)30-10-16(7-15(30)11-33-18)35-20-8-17-14(9-28-20)2-3-19(31)29-17/h6,8-9,15-16H,2-5,7,10-12H2,1H3,(H,29,31)/t15-,16+/m1/s1
InChIKeyIDGVPIIQZIQTBL-CVEARBPZSA-N
XLogP3.86
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The IUPAC name of (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (CID 169245935) is (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.
What is the SMILES notation for (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The canonical SMILES for (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is Cc1cc2c(c(OCC3(F)CC3)c1Cl)C(=O)N1C[C@@H](Oc3cc4c(cn3)CCC(=O)N4)C[C@@H]1CO2.
What is the InChIKey of (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The InChIKey is IDGVPIIQZIQTBL-CVEARBPZSA-N. The full InChI is InChI=1S/C25H25ClFN3O5/c1-13-6-18-21(23(22(13)26)34-12-25(27)4-5-25)24(32)30-10-16(7-15(30)11-33-18)35-20-8-17-14(9-28-20)2-3-19(31)29-17/h6,8-9,15-16H,2-5,7,10-12H2,1H3,(H,29,31)/t15-,16+/m1/s1.
What are the key properties of (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
(6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one has a molecular weight of 501.94 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S)-2-chloro-1-[(1-fluorocyclopropyl)methoxy]-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is sourced from PubChem (CID 169245935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).